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Summary Geometry Related PDB entries

657

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C8	sing	1.38Å	1.34Å
S1	C8	sing	1.76Å	1.76Å	Aromatic
S1	C4	sing	1.76Å	1.74Å	Aromatic
C8	N1	doub	1.29Å	1.31Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.40Å	1.40Å	Aromatic
N1	C3	sing	1.35Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C3	C2	doub	1.41Å	1.39Å	Aromatic
C6	O1	sing	1.36Å	1.40Å
C6	C1	doub	1.39Å	1.39Å	Aromatic
O1	C7	sing	1.43Å	1.33Å
C2	C1	sing	1.37Å	1.38Å	Aromatic
F1	C7	sing	1.40Å	1.31Å
C7	F3	sing	1.40Å	1.32Å
C7	F2	sing	1.40Å	1.32Å
N2	H4	sing	0.97Å	1.00Å
N2	H5	sing	0.97Å	1.00Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C8	S1	120.2°	124.8°
N2	C8	N1	124.1°	124.8°
C8	N2	H4	109.5°	120.0°
C8	N2	H5	109.5°	120.0°
C8	S1	C4	88.8°	90.4°
S1	C8	N1	115.7°	110.4°
S1	C4	C5	128.6°	131.0°
S1	C4	C3	109.7°	108.4°
C8	N1	C3	110.6°	117.9°
C5	C4	C3	121.7°	120.5°
C4	C5	C6	117.8°	120.1°
C4	C5	H3	121.1°	120.0°
C4	C3	N1	115.2°	112.9°
C4	C3	C2	119.1°	118.4°
N1	C3	C2	125.7°	128.7°
C5	C6	O1	119.9°	120.0°
C5	C6	C1	121.4°	119.9°
C6	C5	H3	121.1°	119.9°
C3	C2	C1	119.9°	120.5°
C3	C2	H2	120.1°	119.7°
O1	C6	C1	118.6°	120.1°
C6	O1	C7	118.5°	117.0°
C6	C1	C2	120.1°	120.5°
C6	C1	H1	120.0°	119.7°
O1	C7	F1	110.1°	109.5°
O1	C7	F3	109.4°	109.4°
O1	C7	F2	115.1°	109.4°
C2	C1	H1	119.9°	119.7°
C1	C2	H2	120.1°	119.8°
F1	C7	F3	107.2°	109.5°
F1	C7	F2	107.7°	109.5°
F3	C7	F2	107.1°	109.5°
H4	N2	H5	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C8	S1	N1	179.0°	179.8°
N2	C8	S1	C4	178.5°	179.9°
N2	C8	N1	C3	178.7°	180.0°
C8	N2	H4	H5	120.0°	179.9°
C8	S1	C4	C5	178.0°	180.0°
C8	S1	C4	C3	0.6°	0.3°
S1	C8	N1	C3	0.3°	0.1°
S1	C8	N2	H4	0.0°	179.9°
S1	C8	N2	H5	120.0°	0.2°
C4	S1	C8	N1	0.5°	0.2°
S1	C4	C5	C3	178.4°	179.6°
S1	C4	C3	N1	0.6°	0.3°
S1	C4	C5	C6	177.9°	179.7°
S1	C4	C3	C2	179.8°	179.8°
S1	C4	C5	H3	2.1°	0.3°
C8	N1	C3	C4	0.2°	0.1°
C8	N1	C3	C2	179.3°	179.9°
N1	C8	N2	H4	178.9°	0.1°
N1	C8	N2	H5	58.9°	180.0°
C5	C4	C3	N1	178.1°	180.0°
C4	C5	C6	H3	180.0°	179.9°
C5	C4	C3	C2	1.1°	0.0°
C4	C5	C6	O1	175.4°	180.0°
C4	C5	C6	C1	1.5°	0.1°
C4	C3	N1	C2	179.1°	180.0°
C3	C4	C5	C6	0.5°	0.1°
C4	C3	C2	C1	1.7°	0.0°
C4	C3	C2	H2	178.3°	179.9°
C3	C4	C5	H3	179.5°	180.0°
N1	C3	C2	C1	177.4°	180.0°
N1	C3	C2	H2	2.6°	0.1°
C5	C6	O1	C1	177.0°	179.9°
C5	C6	O1	C7	74.4°	180.0°
C5	C6	C1	C2	0.9°	0.0°
C5	C6	C1	H1	179.1°	180.0°
C3	C2	C1	C6	0.7°	0.0°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	H1	179.3°	180.0°
O1	C6	C1	C2	176.0°	180.0°
C6	O1	C7	F1	85.5°	180.0°
C6	O1	C7	F3	157.0°	60.0°
C6	O1	C7	F2	36.4°	60.0°
O1	C6	C1	H1	4.0°	0.1°
O1	C6	C5	H3	4.6°	0.1°
C1	C6	O1	C7	108.6°	0.1°
C6	C1	C2	H1	180.0°	180.0°
C6	C1	C2	H2	179.3°	179.9°
C1	C6	C5	H3	178.5°	180.0°
O1	C7	F1	F3	118.9°	120.0°
O1	C7	F1	F2	126.2°	120.0°
O1	C7	F3	F2	125.4°	119.9°
F1	C7	F3	F2	115.3°	120.1°
H1	C1	C2	H2	0.7°	0.0°

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